8-chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 51159
• Molecular Formular: C9H4ClN3O2
• Molecular Mass: 221.59996
• Monoisotopic Mass: 220.99920406
• SMILES: n1c2n(cc1C(=O)O)cc(cc2Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)c2n(c1)cc(n2)C(=O)O
• InChI: InChI=1S/C9H4ClN3O2/c10-6-1-5(2-11)3-13-4-7(9(14)15)12-8(6)13/h1,3-4H,(H,14,15)
• InChIKey: RUNYNDILXYZJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 8-chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 2-Carboxy-8-chloro-6-cyanoimidazo[1,2-a]pyridine; 2-Carboxy-8-chloroimidazo[1,2-a]pyridine-6-carbonitrile; 8-Chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16140274
• PubChem SID: 162055922
• PubChem CID: 50853200

CALCULATED PROPERTIES

• Acid pKa: 1.951347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0028715
• LogD (pH = 7.4): -2.1776028
• Log P: 0.34002215
• Molar Refractivity: 53.347 cm^3
• Polarizability: 19.508718 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 (dec) °C; 242°C(Dec); 242(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%